(2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide

C27H31N3O2S — CID 95084067

About (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide

(2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide (PubChem CID 95084067) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide
• PubChem CID: 95084067
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide
• SMILES: Cc1ccc(-c2nc(C)c(C(=O)N3CCC([C@H](C)C(=O)NCc4ccccc4)CC3)s2)cc1
• InChI: InChI=1S/C27H31N3O2S/c1-18-9-11-23(12-10-18)26-29-20(3)24(33-26)27(32)30-15-13-22(14-16-30)19(2)25(31)28-17-21-7-5-4-6-8-21/h4-12,19,22H,13-17H2,1-3H3,(H,28,31)/t19-/m0/s1
• InChIKey: WHKCGRWZFVDTPP-IBGZPJMESA-N
• XLogP: 5.23
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide?

The IUPAC name of (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide (CID 95084067) is (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide.

What is the SMILES notation for (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide?

The canonical SMILES for (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide is Cc1ccc(-c2nc(C)c(C(=O)N3CCC([C@H](C)C(=O)NCc4ccccc4)CC3)s2)cc1.

What is the InChIKey of (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide?

The InChIKey is WHKCGRWZFVDTPP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18-9-11-23(12-10-18)26-29-20(3)24(33-26)27(32)30-15-13-22(14-16-30)19(2)25(31)28-17-21-7-5-4-6-8-21/h4-12,19,22H,13-17H2,1-3H3,(H,28,31)/t19-/m0/s1.

What are the key properties of (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide?

(2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide has a molecular weight of 461.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 95084067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).